AC1O5TCD

(E)-3-[(6R,6aS)-4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enenitrile

Also Known As: Dicytidylyl-(3'-5')-1,2-di(adenosin-N(6)-yl)ethane|2-Propenenitrile, 3-(5,10,11,11a-tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-, (11R-(2(E),11alpha,11abeta))-|3-(5,10,11,11a-Tetrahydro-9-hydroxy-11-methoxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-2-propenenitrile (11R-(2(E),11alpha,11abeta))-|(E)-3-[(6R,6aS)-4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enenitrile

Molecular Formula	C17H17N3O3
Molecular Weight	311.12698 g/mol
LogP	2.2768
Topological Polar Surface Area	85.59 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	5
Rotatable Bonds	2
Exact Mass	311.12698
Monoisotopic Mass	311.12698
Heavy Atoms	23
Complexity	761.08246

Chemical Identifiers

CAS Number	72506-76-4
SMILES	CC1=C(C2=C(C=C1)C(=O)N3C=C(C[C@H]3[C@H](N2)OC)/C=C/C#N)O